ID: ALA4585153

Max Phase: Preclinical

Molecular Formula: C32H32N4O8

Molecular Weight: 600.63

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(CN(C(=O)Cn2cc(COc3ccc4c(C)cc(=O)oc4c3)nn2)c2cc(OC)c(OC)c(OC)c2)cc1

Standard InChI:  InChI=1S/C32H32N4O8/c1-20-12-31(38)44-27-15-25(10-11-26(20)27)43-19-22-17-35(34-33-22)18-30(37)36(16-21-6-8-24(39-2)9-7-21)23-13-28(40-3)32(42-5)29(14-23)41-4/h6-15,17H,16,18-19H2,1-5H3

Standard InChI Key:  KWXLJSCENLYKTO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 600.63

Molecular Weight (Monoisotopic): 600.2220

AlogP: 4.54

#Rotatable Bonds: 12

Polar Surface Area: 127.38

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: -1.13

References

1. Fu DJ, Li P, Wu BW, Cui XX, Zhao CB, Zhang SY..  (2019)  Molecular diversity of trimethoxyphenyl-1,2,3-triazole hybrids as novel colchicine site tubulin polymerization inhibitors.,  165  [PMID:30690300] [10.1016/j.ejmech.2019.01.033]

Source

Source(1):

• Scientific Literature